carbanide;7-(diethylamino)-2-oxochromene-3-carbaldehyde;bis(2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid);2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-[5-[[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]pentyl]acetamide;2-methyl-1,3-benzothiazole;bis(2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)acetic acid);pentane-1,5-diamine;propanoic acid

C153H170N16O23S7+4 — CID 158761704

IUPACcarbanide;7-(diethylamino)-2-oxochromene-3-carbaldehyde;bis(2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid);2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-[5-[[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]pentyl]acetamide;2-methyl-1,3-benzothiazole;bis(2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)acetic acid);pentane-1,5-diamine;propanoic acid
SMILESCCC(=O)O.CCN(CC)c1ccc2cc(/C=C/c3sc4ccccc4[n+]3CC(=O)NCCCCCNC(=O)C[n+]3c(/C=C/c4cc5ccc(N(CC)CC)cc5oc4=O)sc4ccccc43)c(=O)oc2c1.CCN(CC)c1ccc2cc(/C=C/c3sc4ccccc4[n+]3CC(=O)O)c(=O)oc2c1.CCN(CC)c1ccc2cc(/C=C/c3sc4ccccc4[n+]3CC(=O)O)c(=O)oc2c1.CCN(CC)c1ccc2cc(C=O)c(=O)oc2c1.Cc1nc2ccccc2s1.Cc1sc2ccccc2[n+]1CC(=O)O.Cc1sc2ccccc2[n+]1CC(=O)O.NCCCCCN.[CH3-].[CH3-]
InChIInChI=1S/C53H54N6O6S2.2C24H22N2O4S.C14H15NO3.2C10H9NO2S.C8H7NS.C5H14N2.C3H6O2.2CH3/c1-5-56(6-2)40-24-20-36-30-38(52(62)64-44(36)32-40)22-26-50-58(42-16-10-12-18-46(42)66-50)34-48(60)54-28-14-9-15-29-55-49(61)35-59-43-17-11-13-19-47(43)67-51(59)27-23-39-31-37-21-25-41(57(7-3)8-4)33-45(37)65-53(39)63;2*1-3-25(4-2)18-11-9-16-13-17(24(29)30-20(16)14-18)10-12-22-26(15-23(27)28)19-7-5-6-8-21(19)31-22;1-3-15(4-2)12-6-5-10-7-11(9-16)14(17)18-13(10)8-12;2*1-7-11(6-10(12)13)8-4-2-3-5-9(8)14-7;1-6-9-7-4-2-3-5-8(7)10-6;6-4-2-1-3-5-7;1-2-3(4)5;;/h10-13,16-27,30-33H,5-9,14-15,28-29,34-35H2,1-4H3;2*5-14H,3-4,15H2,1-2H3;5-9H,3-4H2,1-2H3;2*2-5H,6H2,1H3;2-5H,1H3;1-7H2;2H2,1H3,(H,4,5);2*1H3/q;;;;;;;;;2*-1/p+6
InChIKeyIOTIAGVNSKNKTQ-UHFFFAOYSA-T
MW2825.60 g/mol
LogP27.51
Rot. Bonds47

About carbanide;7-(diethylamino)-2-oxochromene-3-carbaldehyde;bis(2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid);2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-[5-[[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]pentyl]acetamide;2-methyl-1,3-benzothiazole;bis(2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)acetic acid);pentane-1,5-diamine;propanoic acid

carbanide;7-(diethylamino)-2-oxochromene-3-carbaldehyde;bis(2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid);2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-[5-[[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]pentyl]acetamide;2-methyl-1,3-benzothiazole;bis(2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)acetic acid);pentane-1,5-diamine;propanoic acid (PubChem CID 158761704) has the molecular formula C153H170N16O23S7+4 and a molecular weight of 2825.60 g/mol. Its IUPAC name is carbanide;7-(diethylamino)-2-oxochromene-3-carbaldehyde;bis(2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid);2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-[5-[[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]pentyl]acetamide;2-methyl-1,3-benzothiazole;bis(2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)acetic acid);pentane-1,5-diamine;propanoic acid.

Molecular Properties

Compound Namecarbanide;7-(diethylamino)-2-oxochromene-3-carbaldehyde;bis(2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid);2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-[5-[[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]pentyl]acetamide;2-methyl-1,3-benzothiazole;bis(2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)acetic acid);pentane-1,5-diamine;propanoic acid
PubChem CID158761704
Molecular FormulaC153H170N16O23S7+4
Molecular Weight2825.60 g/mol
Exact Mass2823.06
IUPAC Namecarbanide;7-(diethylamino)-2-oxochromene-3-carbaldehyde;bis(2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid);2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-[5-[[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]pentyl]acetamide;2-methyl-1,3-benzothiazole;bis(2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)acetic acid);pentane-1,5-diamine;propanoic acid
SMILESCCC(=O)O.CCN(CC)c1ccc2cc(/C=C/c3sc4ccccc4[n+]3CC(=O)NCCCCCNC(=O)C[n+]3c(/C=C/c4cc5ccc(N(CC)CC)cc5oc4=O)sc4ccccc43)c(=O)oc2c1.CCN(CC)c1ccc2cc(/C=C/c3sc4ccccc4[n+]3CC(=O)O)c(=O)oc2c1.CCN(CC)c1ccc2cc(/C=C/c3sc4ccccc4[n+]3CC(=O)O)c(=O)oc2c1.CCN(CC)c1ccc2cc(C=O)c(=O)oc2c1.Cc1nc2ccccc2s1.Cc1sc2ccccc2[n+]1CC(=O)O.Cc1sc2ccccc2[n+]1CC(=O)O.NCCCCCN.[CH3-].[CH3-]
InChIInChI=1S/C53H54N6O6S2.2C24H22N2O4S.C14H15NO3.2C10H9NO2S.C8H7NS.C5H14N2.C3H6O2.2CH3/c1-5-56(6-2)40-24-20-36-30-38(52(62)64-44(36)32-40)22-26-50-58(42-16-10-12-18-46(42)66-50)34-48(60)54-28-14-9-15-29-55-49(61)35-59-43-17-11-13-19-47(43)67-51(59)27-23-39-31-37-21-25-41(57(7-3)8-4)33-45(37)65-53(39)63;2*1-3-25(4-2)18-11-9-16-13-17(24(29)30-20(16)14-18)10-12-22-26(15-23(27)28)19-7-5-6-8-21(19)31-22;1-3-15(4-2)12-6-5-10-7-11(9-16)14(17)18-13(10)8-12;2*1-7-11(6-10(12)13)8-4-2-3-5-9(8)14-7;1-6-9-7-4-2-3-5-8(7)10-6;6-4-2-1-3-5-7;1-2-3(4)5;;/h10-13,16-27,30-33H,5-9,14-15,28-29,34-35H2,1-4H3;2*5-14H,3-4,15H2,1-2H3;5-9H,3-4H2,1-2H3;2*2-5H,6H2,1H3;2-5H,1H3;1-7H2;2H2,1H3,(H,4,5);2*1H3/q;;;;;;;;;2*-1/p+6
InChIKeyIOTIAGVNSKNKTQ-UHFFFAOYSA-T
XLogP27.51
TPSA517.23 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds47
Heavy Atoms199
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002825.60
LogP ≤ 527.51
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze carbanide;7-(diethylamino)-2-oxochromene-3-carbaldehyde;bis(2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid);2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-[5-[[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]pentyl]acetamide;2-methyl-1,3-benzothiazole;bis(2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)acetic acid);pentane-1,5-diamine;propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbanide;7-(diethylamino)-2-oxochromene-3-carbaldehyde;bis(2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid);2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-[5-[[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]pentyl]acetamide;2-methyl-1,3-benzothiazole;bis(2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)acetic acid);pentane-1,5-diamine;propanoic acid?
The IUPAC name of carbanide;7-(diethylamino)-2-oxochromene-3-carbaldehyde;bis(2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid);2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-[5-[[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]pentyl]acetamide;2-methyl-1,3-benzothiazole;bis(2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)acetic acid);pentane-1,5-diamine;propanoic acid (CID 158761704) is carbanide;7-(diethylamino)-2-oxochromene-3-carbaldehyde;bis(2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid);2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-[5-[[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]pentyl]acetamide;2-methyl-1,3-benzothiazole;bis(2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)acetic acid);pentane-1,5-diamine;propanoic acid.
What is the SMILES notation for carbanide;7-(diethylamino)-2-oxochromene-3-carbaldehyde;bis(2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid);2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-[5-[[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]pentyl]acetamide;2-methyl-1,3-benzothiazole;bis(2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)acetic acid);pentane-1,5-diamine;propanoic acid?
The canonical SMILES for carbanide;7-(diethylamino)-2-oxochromene-3-carbaldehyde;bis(2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid);2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-[5-[[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]pentyl]acetamide;2-methyl-1,3-benzothiazole;bis(2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)acetic acid);pentane-1,5-diamine;propanoic acid is CCC(=O)O.CCN(CC)c1ccc2cc(/C=C/c3sc4ccccc4[n+]3CC(=O)NCCCCCNC(=O)C[n+]3c(/C=C/c4cc5ccc(N(CC)CC)cc5oc4=O)sc4ccccc43)c(=O)oc2c1.CCN(CC)c1ccc2cc(/C=C/c3sc4ccccc4[n+]3CC(=O)O)c(=O)oc2c1.CCN(CC)c1ccc2cc(/C=C/c3sc4ccccc4[n+]3CC(=O)O)c(=O)oc2c1.CCN(CC)c1ccc2cc(C=O)c(=O)oc2c1.Cc1nc2ccccc2s1.Cc1sc2ccccc2[n+]1CC(=O)O.Cc1sc2ccccc2[n+]1CC(=O)O.NCCCCCN.[CH3-].[CH3-].
What is the InChIKey of carbanide;7-(diethylamino)-2-oxochromene-3-carbaldehyde;bis(2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid);2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-[5-[[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]pentyl]acetamide;2-methyl-1,3-benzothiazole;bis(2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)acetic acid);pentane-1,5-diamine;propanoic acid?
The InChIKey is IOTIAGVNSKNKTQ-UHFFFAOYSA-T. The full InChI is InChI=1S/C53H54N6O6S2.2C24H22N2O4S.C14H15NO3.2C10H9NO2S.C8H7NS.C5H14N2.C3H6O2.2CH3/c1-5-56(6-2)40-24-20-36-30-38(52(62)64-44(36)32-40)22-26-50-58(42-16-10-12-18-46(42)66-50)34-48(60)54-28-14-9-15-29-55-49(61)35-59-43-17-11-13-19-47(43)67-51(59)27-23-39-31-37-21-25-41(57(7-3)8-4)33-45(37)65-53(39)63;2*1-3-25(4-2)18-11-9-16-13-17(24(29)30-20(16)14-18)10-12-22-26(15-23(27)28)19-7-5-6-8-21(19)31-22;1-3-15(4-2)12-6-5-10-7-11(9-16)14(17)18-13(10)8-12;2*1-7-11(6-10(12)13)8-4-2-3-5-9(8)14-7;1-6-9-7-4-2-3-5-8(7)10-6;6-4-2-1-3-5-7;1-2-3(4)5;;/h10-13,16-27,30-33H,5-9,14-15,28-29,34-35H2,1-4H3;2*5-14H,3-4,15H2,1-2H3;5-9H,3-4H2,1-2H3;2*2-5H,6H2,1H3;2-5H,1H3;1-7H2;2H2,1H3,(H,4,5);2*1H3/q;;;;;;;;;2*-1/p+6.
What are the key properties of carbanide;7-(diethylamino)-2-oxochromene-3-carbaldehyde;bis(2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid);2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-[5-[[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]pentyl]acetamide;2-methyl-1,3-benzothiazole;bis(2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)acetic acid);pentane-1,5-diamine;propanoic acid?
carbanide;7-(diethylamino)-2-oxochromene-3-carbaldehyde;bis(2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid);2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-[5-[[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]pentyl]acetamide;2-methyl-1,3-benzothiazole;bis(2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)acetic acid);pentane-1,5-diamine;propanoic acid has a molecular weight of 2825.60 g/mol, XLogP of 27.51, 47 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;7-(diethylamino)-2-oxochromene-3-carbaldehyde;bis(2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid);2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]-N-[5-[[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]pentyl]acetamide;2-methyl-1,3-benzothiazole;bis(2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)acetic acid);pentane-1,5-diamine;propanoic acid is sourced from PubChem (CID 158761704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).